N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H28FN3O3S — CID 22187594

IUPACN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H28FN3O3S/c37-31-19-11-10-16-27(31)24-32(40-34(41)26-14-6-2-7-15-26)35(42)38-29-20-22-30(23-21-29)44-33(25-12-4-1-5-13-25)36(43)39-28-17-8-3-9-18-28/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)/b32-24-
InChIKeyUEBYACABXRNKBZ-TZHWMEPESA-N
MW601.70 g/mol
LogP7.71
Rot. Bonds10

About N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187594) has the molecular formula C36H28FN3O3S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187594
Molecular FormulaC36H28FN3O3S
Molecular Weight601.70 g/mol
Exact Mass601.18
IUPAC NameN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C36H28FN3O3S/c37-31-19-11-10-16-27(31)24-32(40-34(41)26-14-6-2-7-15-26)35(42)38-29-20-22-30(23-21-29)44-33(25-12-4-1-5-13-25)36(43)39-28-17-8-3-9-18-28/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)/b32-24-
InChIKeyUEBYACABXRNKBZ-TZHWMEPESA-N
XLogP7.71
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187639
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714513
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187600
butyl 4-[[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 22187663
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384730
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187812
4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 21384112
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385115
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
N-[(Z)-1-(2-fluorophenyl)-3-[4-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192313
4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187594) is N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UEBYACABXRNKBZ-TZHWMEPESA-N. The full InChI is InChI=1S/C36H28FN3O3S/c37-31-19-11-10-16-27(31)24-32(40-34(41)26-14-6-2-7-15-26)35(42)38-29-20-22-30(23-21-29)44-33(25-12-4-1-5-13-25)36(43)39-28-17-8-3-9-18-28/h1-24,33H,(H,38,42)(H,39,43)(H,40,41)/b32-24-.
What are the key properties of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 601.70 g/mol, XLogP of 7.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).